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Chemical ID: 4363028
Chemical ID:
4363028
Name [?]:
1-(3-bromophenyl)-5-[3-(2-furyl)prop-2-enylidene]hexahydropyrimidine-2,4,6-trione
SMILES [?]:
c1cc(cc(c1)Br)N2C(=O)C(=CC=Cc3ccco3)C(=O)NC2=O
InChi [?]:
InChI=1/C17H11BrN2O4/c18-11-4-1-5-12(10-11)20-16(22)14(15(21)19-17(20)23)8-2-6-13-7-3-9-24-13/h1-10H,(H,19,21,23)
InChi Info:
AuxInfo=1/1/N:1,13,17,6,2,14,16,12,18,4,5,3,15,11,20,9,23,7,22,8,21,10,24,19/rA:24nCCCCCCBrNCOCCCCCCCCOCONCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;w11;s12;w13;s14;d15;s16;d17;s15s18;s11;d20;s20;s8s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11BrN2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.61767 |
Area: | 521.392 |
Solvation: | -3.41714 |
Coulombic: | -55.924 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 387.184 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.17 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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